Mol:FL63AGNS0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -2.5545 0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 1.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 1.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 1.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 -0.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 1.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -0.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 2.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -1.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 -1.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -1.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -2.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -2.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -0.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 8 12 1 6 0 0 0 9 13 1 6 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 3 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 15 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 28 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SBV 1 35 -7.7363 4.5654 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 34 35 M SBL 2 1 37 M SMT 2 OCH3 M SBV 2 37 -6.7289 5.0727 S SKP 8 ID FL63AGNS0006 KNApSAcK_ID C00008884 NAME Epigallocatechin 3-O-(3,5-di-O-methylgallate) CAS_RN 173484-92-9 FORMULA C24H22O11 EXACTMASS 486.116211546 AVERAGEMASS 486.42488000000003 SMILES O(C(C3)C(Oc(c4)c3c(cc(O)4)O)c(c2)cc(c(c(O)2)O)O)C(=O)c(c1)cc(OC)c(c(OC)1)O M END